(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide

C31H35N3O6S — CID 169259908

IUPAC(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(C)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C31H35N3O6S/c1-31(2,3)40-24-14-10-20(11-15-24)18-28(33-41(38,39)25-16-12-23(13-17-25)34(36)37)30(35)32-29-26-8-4-6-21(26)19-22-7-5-9-27(22)29/h10-17,19,28,33H,4-9,18H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyPMXZKEIMCOWHRM-NDEPHWFRSA-N
MW577.70 g/mol
LogP5.28
Rot. Bonds9

About (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide

(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 169259908) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide
PubChem CID169259908
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC Name(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(C)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C31H35N3O6S/c1-31(2,3)40-24-14-10-20(11-15-24)18-28(33-41(38,39)25-16-12-23(13-17-25)34(36)37)30(35)32-29-26-8-4-6-21(26)19-22-7-5-9-27(22)29/h10-17,19,28,33H,4-9,18H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyPMXZKEIMCOWHRM-NDEPHWFRSA-N
XLogP5.28
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 169259836
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
N-(2,6-dimethylphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891448
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 43889226
(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 122689727

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide (CID 169259908) is (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide is CC(C)(C)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.
What is the InChIKey of (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is PMXZKEIMCOWHRM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-31(2,3)40-24-14-10-20(11-15-24)18-28(33-41(38,39)25-16-12-23(13-17-25)34(36)37)30(35)32-29-26-8-4-6-21(26)19-22-7-5-9-27(22)29/h10-17,19,28,33H,4-9,18H2,1-3H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide?
(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 577.70 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 169259908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).