N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide

C18H16N2O4S2 — CID 8816308

IUPACN-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc([C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cccs2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-13-4-6-14(7-5-13)18(17-3-2-12-25-17)19-26(23,24)16-10-8-15(9-11-16)20(21)22/h2-12,18-19H,1H3/t18-/m0/s1
InChIKeySQCYWQBQTMQRPH-SFHVURJKSA-N
MW388.47 g/mol
LogP4.03
Rot. Bonds6

About N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide

N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide (PubChem CID 8816308) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
PubChem CID8816308
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC NameN-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc([C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cccs2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-13-4-6-14(7-5-13)18(17-3-2-12-25-17)19-26(23,24)16-10-8-15(9-11-16)20(21)22/h2-12,18-19H,1H3/t18-/m0/s1
InChIKeySQCYWQBQTMQRPH-SFHVURJKSA-N
XLogP4.03
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dithiophen-2-ylmethyl)-4-methylbenzenesulfonamide
CID 12000205
3,4-difluoro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 17499037
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
3-chloro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 18279348
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
2-methoxy-5-methyl-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 8816503
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 7110868
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 30889039

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide (CID 8816308) is N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide is Cc1ccc([C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cccs2)cc1.
What is the InChIKey of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide?
The InChIKey is SQCYWQBQTMQRPH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-13-4-6-14(7-5-13)18(17-3-2-12-25-17)19-26(23,24)16-10-8-15(9-11-16)20(21)22/h2-12,18-19H,1H3/t18-/m0/s1.
What are the key properties of N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide?
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide has a molecular weight of 388.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 8816308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).