N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide

C21H21N3O4S3 — CID 55792346

IUPACN-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCC(SCc1ccccc1)C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H21N3O4S3/c1-15(30-14-16-8-3-2-4-9-16)20(25)22-23-21(26)17-10-5-6-11-18(17)24-31(27,28)19-12-7-13-29-19/h2-13,15,24H,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyFZDCBTHEAMGMHM-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide

N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 55792346) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID55792346
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC NameN-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCC(SCc1ccccc1)C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H21N3O4S3/c1-15(30-14-16-8-3-2-4-9-16)20(25)22-23-21(26)17-10-5-6-11-18(17)24-31(27,28)19-12-7-13-29-19/h2-13,15,24H,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyFZDCBTHEAMGMHM-UHFFFAOYSA-N
XLogP3.63
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424
N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985
N-[2-[[(2-hydroxy-4-methylbenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156853
N-[2-[[(3-methyl-1,2-oxazole-5-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 31800733
2-[[(2S)-2-benzylsulfanylpropanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 2211958
2-(2-benzylsulfanylpropanoylamino)-N-propan-2-ylbenzamide
CID 55778353
N-[2-[[(2-cyclohexylacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 46652903
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 7392702
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-[2-[(quinoline-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698677
N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156981
N-[2-[[(2-naphthalen-2-yloxyacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698715

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide (CID 55792346) is N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide is CC(SCc1ccccc1)C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is FZDCBTHEAMGMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-15(30-14-16-8-3-2-4-9-16)20(25)22-23-21(26)17-10-5-6-11-18(17)24-31(27,28)19-12-7-13-29-19/h2-13,15,24H,14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 475.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 55792346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).