N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide

C14H17BrN4O4S2 — CID 24533063

IUPACN-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1ccc(CCNS(C)(=O)=O)s1
InChIInChI=1S/C14H17BrN4O4S2/c1-19-8-9(15)7-11(19)13(20)17-18-14(21)12-4-3-10(24-12)5-6-16-25(2,22)23/h3-4,7-8,16H,5-6H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyXWDKYAPGXRYMME-UHFFFAOYSA-N
MW449.35 g/mol
LogP1.02
Rot. Bonds6

About N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 24533063) has the molecular formula C14H17BrN4O4S2 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID24533063
Molecular FormulaC14H17BrN4O4S2
Molecular Weight449.35 g/mol
Exact Mass447.99
IUPAC NameN-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1ccc(CCNS(C)(=O)=O)s1
InChIInChI=1S/C14H17BrN4O4S2/c1-19-8-9(15)7-11(19)13(20)17-18-14(21)12-4-3-10(24-12)5-6-16-25(2,22)23/h3-4,7-8,16H,5-6H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyXWDKYAPGXRYMME-UHFFFAOYSA-N
XLogP1.02
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 51.02
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-[5-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24532124
N-[2-[5-[[(4-fluorobenzoyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 46523672
N-(3,5-dimethylphenyl)-5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxamide
CID 27285772
2-[2-[[5-[2-(methanesulfonamido)ethyl]thiophene-2-carbonyl]amino]phenyl]acetic acid
CID 119353163
N-(2-fluoro-4-methylphenyl)-5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxamide
CID 17409937
N-(4-fluoro-2-methylphenyl)-5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxamide
CID 27286968
4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 113231385
4-bromo-1-methyl-N'-(2-thiophen-2-ylacetyl)pyrrole-2-carbohydrazide
CID 27021573
N-[1-(4-fluorophenyl)ethyl]-5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxamide
CID 43034279
4-bromo-N'-[3-(dimethylamino)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24552605
5-[2-(methanesulfonamido)ethyl]-N-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 27006016
N-[2-[5-(4-phenylpiperazine-1-carbonyl)thiophen-2-yl]ethyl]methanesulfonamide
CID 27007642

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 24533063) is N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide is Cn1cc(Br)cc1C(=O)NNC(=O)c1ccc(CCNS(C)(=O)=O)s1.
What is the InChIKey of N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is XWDKYAPGXRYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O4S2/c1-19-8-9(15)7-11(19)13(20)17-18-14(21)12-4-3-10(24-12)5-6-16-25(2,22)23/h3-4,7-8,16H,5-6H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 449.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 24533063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).