N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C20H20N4O5S2 — CID 30156981

IUPACN-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C20H20N4O5S2/c1-11-17(13(3)25)12(2)21-18(11)20(27)23-22-19(26)14-7-4-5-8-15(14)24-31(28,29)16-9-6-10-30-16/h4-10,21,24H,1-3H3,(H,22,26)(H,23,27)
InChIKeyJLWKULUSAGAHBE-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.77
Rot. Bonds6

About N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 30156981) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID30156981
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC NameN-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C20H20N4O5S2/c1-11-17(13(3)25)12(2)21-18(11)20(27)23-22-19(26)14-7-4-5-8-15(14)24-31(28,29)16-9-6-10-30-16/h4-10,21,24H,1-3H3,(H,22,26)(H,23,27)
InChIKeyJLWKULUSAGAHBE-UHFFFAOYSA-N
XLogP2.77
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 30156853
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CID 43016985
N-[2-[[(3-methyl-1,2-oxazole-5-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 31800733
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CID 46652903
N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27023469
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-[2-[(quinoline-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698677
N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424
N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698726
N-[2-[[(7-fluoro-2-methylquinoline-4-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 39459100
N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 55792346
N-[2-[[(2-naphthalen-2-yloxyacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 30156981) is N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1C.
What is the InChIKey of N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is JLWKULUSAGAHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-11-17(13(3)25)12(2)21-18(11)20(27)23-22-19(26)14-7-4-5-8-15(14)24-31(28,29)16-9-6-10-30-16/h4-10,21,24H,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 460.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 30156981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).