N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide

C29H38N4O10S2 — CID 101084408

IUPACN-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide
SMILESC=CCCN([C@@H]1C=C[C@H](N(CCCC(OCC)OCC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H38N4O10S2/c1-4-7-20-30(44(38,39)27-16-12-23(13-17-27)32(34)35)25-10-11-26(22-25)31(21-8-9-29(42-5-2)43-6-3)45(40,41)28-18-14-24(15-19-28)33(36)37/h4,10-19,25-26,29H,1,5-9,20-22H2,2-3H3/t25-,26+/m1/s1
InChIKeyAALZGCNVFQMLQP-FTJBHMTQSA-N
MW666.78 g/mol
LogP4.64
Rot. Bonds19

About N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide

N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide (PubChem CID 101084408) has the molecular formula C29H38N4O10S2 and a molecular weight of 666.78 g/mol. Its IUPAC name is N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide
PubChem CID101084408
Molecular FormulaC29H38N4O10S2
Molecular Weight666.78 g/mol
Exact Mass666.20
IUPAC NameN-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide
SMILESC=CCCN([C@@H]1C=C[C@H](N(CCCC(OCC)OCC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H38N4O10S2/c1-4-7-20-30(44(38,39)27-16-12-23(13-17-27)32(34)35)25-10-11-26(22-25)31(21-8-9-29(42-5-2)43-6-3)45(40,41)28-18-14-24(15-19-28)33(36)37/h4,10-19,25-26,29H,1,5-9,20-22H2,2-3H3/t25-,26+/m1/s1
InChIKeyAALZGCNVFQMLQP-FTJBHMTQSA-N
XLogP4.64
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
CID 101084405
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 11027739
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
N-but-3-enyl-N-cyclohex-2-en-1-yl-4-methylbenzenesulfonamide
CID 11077613
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]-N-prop-2-enylbenzenesulfonamide
CID 11803989
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide (CID 101084408) is N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide is C=CCCN([C@@H]1C=C[C@H](N(CCCC(OCC)OCC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide?
The InChIKey is AALZGCNVFQMLQP-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H38N4O10S2/c1-4-7-20-30(44(38,39)27-16-12-23(13-17-27)32(34)35)25-10-11-26(22-25)31(21-8-9-29(42-5-2)43-6-3)45(40,41)28-18-14-24(15-19-28)33(36)37/h4,10-19,25-26,29H,1,5-9,20-22H2,2-3H3/t25-,26+/m1/s1.
What are the key properties of N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide?
N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide has a molecular weight of 666.78 g/mol, XLogP of 4.64, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101084408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).