benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate

C20H23N3O6S — CID 177357731

IUPACbenzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C20H23N3O6S/c24-20(29-14-15-6-2-1-3-7-15)21-18-8-4-5-9-19(18)22-30(27,28)17-12-10-16(11-13-17)23(25)26/h1-3,6-7,10-13,18-19,22H,4-5,8-9,14H2,(H,21,24)/t18-,19-/m0/s1
InChIKeyFRVOTYCEASGYLY-OALUTQOASA-N
MW433.49 g/mol
LogP3.11
Rot. Bonds7

About benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate

benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate (PubChem CID 177357731) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
PubChem CID177357731
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Namebenzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C20H23N3O6S/c24-20(29-14-15-6-2-1-3-7-15)21-18-8-4-5-9-19(18)22-30(27,28)17-12-10-16(11-13-17)23(25)26/h1-3,6-7,10-13,18-19,22H,4-5,8-9,14H2,(H,21,24)/t18-,19-/m0/s1
InChIKeyFRVOTYCEASGYLY-OALUTQOASA-N
XLogP3.11
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.11
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

benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
CID 123956534
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate
CID 123360744
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate (CID 177357731) is benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate is O=C(N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate?
The InChIKey is FRVOTYCEASGYLY-OALUTQOASA-N. The full InChI is InChI=1S/C20H23N3O6S/c24-20(29-14-15-6-2-1-3-7-15)21-18-8-4-5-9-19(18)22-30(27,28)17-12-10-16(11-13-17)23(25)26/h1-3,6-7,10-13,18-19,22H,4-5,8-9,14H2,(H,21,24)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate?
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate has a molecular weight of 433.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 177357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).