N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide

C16H19N5O4S — CID 25326340

IUPACN-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4S/c1-17-26(24,25)13-5-6-14(15(10-13)21(22)23)19-12-4-7-16(18-11-12)20-8-2-3-9-20/h4-7,10-11,17,19H,2-3,8-9H2,1H3
InChIKeyRFYIOEHIFRTFPN-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.24
Rot. Bonds6

About N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide

N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide (PubChem CID 25326340) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
PubChem CID25326340
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC NameN-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4S/c1-17-26(24,25)13-5-6-14(15(10-13)21(22)23)19-12-4-7-16(18-11-12)20-8-2-3-9-20/h4-7,10-11,17,19H,2-3,8-9H2,1H3
InChIKeyRFYIOEHIFRTFPN-UHFFFAOYSA-N
XLogP2.24
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 133327303
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
CID 26452884
4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 26472281
3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 47883641
N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
CID 24606889
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
2-N-methyl-5-N-(4-methyl-2-nitrophenyl)pyridine-2,5-diamine
CID 133389276
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide (CID 25326340) is N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)nc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide?
The InChIKey is RFYIOEHIFRTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-17-26(24,25)13-5-6-14(15(10-13)21(22)23)19-12-4-7-16(18-11-12)20-8-2-3-9-20/h4-7,10-11,17,19H,2-3,8-9H2,1H3.
What are the key properties of N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide?
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide has a molecular weight of 377.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide is sourced from PubChem (CID 25326340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).