(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide

C23H24ClN5O4S2 — CID 59456032

IUPAC(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C23H24ClN5O4S2/c1-14(25)23(30)26-12-15-5-3-6-16(11-15)13-29-17-7-4-8-18(33-2)21(17)22(27-29)28-35(31,32)20-10-9-19(24)34-20/h3-11,14H,12-13,25H2,1-2H3,(H,26,30)(H,27,28)/t14-/m0/s1
InChIKeyOXTYWOSCVRSFGP-AWEZNQCLSA-N
MW534.06 g/mol
LogP3.57
Rot. Bonds9

About (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide (PubChem CID 59456032) has the molecular formula C23H24ClN5O4S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
PubChem CID59456032
Molecular FormulaC23H24ClN5O4S2
Molecular Weight534.06 g/mol
Exact Mass533.10
IUPAC Name(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C23H24ClN5O4S2/c1-14(25)23(30)26-12-15-5-3-6-16(11-15)13-29-17-7-4-8-18(33-2)21(17)22(27-29)28-35(31,32)20-10-9-19(24)34-20/h3-11,14H,12-13,25H2,1-2H3,(H,26,30)(H,27,28)/t14-/m0/s1
InChIKeyOXTYWOSCVRSFGP-AWEZNQCLSA-N
XLogP3.57
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)propanamide
CID 59456106
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide
CID 71238003
ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
CID 56847221
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094
methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 162333254
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 59456108
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxetane-2-carboxamide
CID 71583489
(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]azetidine-2-carboxamide
CID 59456087
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782
(2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 66617143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide (CID 59456032) is (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H](C)N)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide?
The InChIKey is OXTYWOSCVRSFGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClN5O4S2/c1-14(25)23(30)26-12-15-5-3-6-16(11-15)13-29-17-7-4-8-18(33-2)21(17)22(27-29)28-35(31,32)20-10-9-19(24)34-20/h3-11,14H,12-13,25H2,1-2H3,(H,26,30)(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide has a molecular weight of 534.06 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 59456032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).