N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C24H27N5O6S — CID 67343804

IUPACN-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=C(C1CCC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C24H27N5O6S/c30-24(27-12-14-35-15-13-27)17-6-8-18(9-7-17)28(36(33,34)19-4-2-1-3-5-19)22-20-10-11-25-23(20)26-16-21(22)29(31)32/h1-5,10-11,16-18H,6-9,12-15H2,(H,25,26)
InChIKeyGSAXWSWOELMBFX-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.08
Rot. Bonds6

About N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 67343804) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID67343804
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC NameN-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=C(C1CCC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C24H27N5O6S/c30-24(27-12-14-35-15-13-27)17-6-8-18(9-7-17)28(36(33,34)19-4-2-1-3-5-19)22-20-10-11-25-23(20)26-16-21(22)29(31)32/h1-5,10-11,16-18H,6-9,12-15H2,(H,25,26)
InChIKeyGSAXWSWOELMBFX-UHFFFAOYSA-N
XLogP3.08
TPSA138.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate
CID 67344451
N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 67352143
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 67342804
morpholin-4-yl-[(3R)-1-(3-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 51532486
tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
CID 67982453
N-cyclopropyl-N-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 99928671
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
4-(morpholine-4-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109146802
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
[4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone
CID 90971723
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
morpholin-4-yl-[1-(2-nitrophenyl)pyrrolidin-2-yl]methanone
CID 56789582

Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 67343804) is N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is O=C(C1CCC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is GSAXWSWOELMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S/c30-24(27-12-14-35-15-13-27)17-6-8-18(9-7-17)28(36(33,34)19-4-2-1-3-5-19)22-20-10-11-25-23(20)26-16-21(22)29(31)32/h1-5,10-11,16-18H,6-9,12-15H2,(H,25,26).
What are the key properties of N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholine-4-carbonyl)cyclohexyl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 67343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).