N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H49N7O7S — CID 155600518

IUPACN-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCNCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C47H49N7O7S/c55-47(52-62(58,59)38-12-14-42(44(28-38)54(56)57)50-29-31-18-24-60-25-19-31)41-13-9-34(27-45(41)61-37-26-35-17-22-49-46(35)51-30-37)32-7-10-36(11-8-32)53-23-3-6-43(53)40-5-2-1-4-39(40)33-15-20-48-21-16-33/h1-2,4-5,7-14,17,22,26-28,30-31,33,43,48,50H,3,6,15-16,18-21,23-25,29H2,(H,49,51)(H,52,55)
InChIKeyFGYJQJQMEBKLNZ-UHFFFAOYSA-N
MW856.02 g/mol
LogP8.70
Rot. Bonds13

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600518) has the molecular formula C47H49N7O7S and a molecular weight of 856.02 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

Compound NameN-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
PubChem CID155600518
Molecular FormulaC47H49N7O7S
Molecular Weight856.02 g/mol
Exact Mass855.34
IUPAC NameN-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCNCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C47H49N7O7S/c55-47(52-62(58,59)38-12-14-42(44(28-38)54(56)57)50-29-31-18-24-60-25-19-31)41-13-9-34(27-45(41)61-37-26-35-17-22-49-46(35)51-30-37)32-7-10-36(11-8-32)53-23-3-6-43(53)40-5-2-1-4-39(40)33-15-20-48-21-16-33/h1-2,4-5,7-14,17,22,26-28,30-31,33,43,48,50H,3,6,15-16,18-21,23-25,29H2,(H,49,51)(H,52,55)
InChIKeyFGYJQJQMEBKLNZ-UHFFFAOYSA-N
XLogP8.70
TPSA180.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.02
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 164850482
4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600909
4-[4-[[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]methyl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600888
4-[4-[2-[2-[2-(dimethylamino)ethoxy]phenyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600831
4-[4-[4-chloro-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600935
4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159839241
4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 160854596
4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159641744
4-[4-[3-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600885
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600394
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(2-phenylpyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600378
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide
CID 171769012

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600518) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.
What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCNCC3)cc2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The InChIKey is FGYJQJQMEBKLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N7O7S/c55-47(52-62(58,59)38-12-14-42(44(28-38)54(56)57)50-29-31-18-24-60-25-19-31)41-13-9-34(27-45(41)61-37-26-35-17-22-49-46(35)51-30-37)32-7-10-36(11-8-32)53-23-3-6-43(53)40-5-2-1-4-39(40)33-15-20-48-21-16-33/h1-2,4-5,7-14,17,22,26-28,30-31,33,43,48,50H,3,6,15-16,18-21,23-25,29H2,(H,49,51)(H,52,55).
What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 856.02 g/mol, XLogP of 8.70, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).