N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C19H17N5O6S2 — CID 27023469

IUPACN-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C19H17N5O6S2/c1-20-15-9-8-12(24(27)28)11-14(15)19(26)22-21-18(25)13-5-2-3-6-16(13)23-32(29,30)17-7-4-10-31-17/h2-11,20,23H,1H3,(H,21,25)(H,22,26)
InChIKeyYEJRAPWCMULQNR-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.57
Rot. Bonds7

About N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 27023469) has the molecular formula C19H17N5O6S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID27023469
Molecular FormulaC19H17N5O6S2
Molecular Weight475.51 g/mol
Exact Mass475.06
IUPAC NameN-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C19H17N5O6S2/c1-20-15-9-8-12(24(27)28)11-14(15)19(26)22-21-18(25)13-5-2-3-6-16(13)23-32(29,30)17-7-4-10-31-17/h2-11,20,23H,1H3,(H,21,25)(H,22,26)
InChIKeyYEJRAPWCMULQNR-UHFFFAOYSA-N
XLogP2.57
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-[[(2-hydroxy-4-methylbenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156853
N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 971680
N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985
N-[2-[[(3-methyl-1,2-oxazole-5-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 31800733
N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424
N-[2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156981
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 25040906
N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698726
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6901733
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-[2-[(quinoline-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698677
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-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 27023469) is N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is YEJRAPWCMULQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6S2/c1-20-15-9-8-12(24(27)28)11-14(15)19(26)22-21-18(25)13-5-2-3-6-16(13)23-32(29,30)17-7-4-10-31-17/h2-11,20,23H,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 475.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 27023469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).