4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide

C12H14ClN3O2S — CID 66400436

IUPAC4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
SMILESCn1ccc(CNc2cc(S(N)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-16-5-4-9(8-16)7-15-12-6-10(19(14,17)18)2-3-11(12)13/h2-6,8,15H,7H2,1H3,(H2,14,17,18)
InChIKeySQKLRYZDTDWHGG-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.94
Rot. Bonds4

About 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide

4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide (PubChem CID 66400436) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
PubChem CID66400436
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
SMILESCn1ccc(CNc2cc(S(N)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C12H14ClN3O2S/c1-16-5-4-9(8-16)7-15-12-6-10(19(14,17)18)2-3-11(12)13/h2-6,8,15H,7H2,1H3,(H2,14,17,18)
InChIKeySQKLRYZDTDWHGG-UHFFFAOYSA-N
XLogP1.94
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide
CID 66397679
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzamide
CID 66398095
4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzenesulfonamide
CID 43791004
4-chloro-3-[(4-methoxyphenyl)methylamino]benzenesulfonamide
CID 43745796
3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 66414175
4-chloro-3-[(2,3-difluorophenyl)methylamino]benzenesulfonamide
CID 63668069
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
4-chloro-3-[(2,4-difluorophenyl)methylamino]benzenesulfonamide
CID 43745797
4-chloro-3-(ethylsulfonylamino)benzenesulfonamide
CID 61132365
4-chloro-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399769
4-chloro-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 43745778

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide (CID 66400436) is 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide is Cn1ccc(CNc2cc(S(N)(=O)=O)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide?
The InChIKey is SQKLRYZDTDWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-16-5-4-9(8-16)7-15-12-6-10(19(14,17)18)2-3-11(12)13/h2-6,8,15H,7H2,1H3,(H2,14,17,18).
What are the key properties of 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide?
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide has a molecular weight of 299.78 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 66400436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).