N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide

C13H16ClN3O2S — CID 66397679

IUPACN-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide
SMILESCn1ccc(CNc2cc(NS(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-17-6-5-10(9-17)8-15-13-7-11(3-4-12(13)14)16-20(2,18)19/h3-7,9,15-16H,8H2,1-2H3
InChIKeyLJKUXOZKSDVSGD-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.66
Rot. Bonds5

About N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide

N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 66397679) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide
PubChem CID66397679
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide
SMILESCn1ccc(CNc2cc(NS(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-17-6-5-10(9-17)8-15-13-7-11(3-4-12(13)14)16-20(2,18)19/h3-7,9,15-16H,8H2,1-2H3
InChIKeyLJKUXOZKSDVSGD-UHFFFAOYSA-N
XLogP2.66
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 66400436
N-[4-chloro-3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 62756131
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzamide
CID 66398095
N-[4-chloro-3-(2-methylpropylamino)phenyl]methanesulfonamide
CID 43708221
N-[4-chloro-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
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N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 114555179
N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 43708393
N-[4-chloro-3-(3-methylbutylamino)phenyl]methanesulfonamide
CID 43708233
N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 106885182
4-chloro-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399769
N-[2-chloro-5-(methanesulfonamido)phenyl]propane-2-sulfonamide
CID 62999677
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide (CID 66397679) is N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide is Cn1ccc(CNc2cc(NS(C)(=O)=O)ccc2Cl)c1.
What is the InChIKey of N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is LJKUXOZKSDVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-17-6-5-10(9-17)8-15-13-7-11(3-4-12(13)14)16-20(2,18)19/h3-7,9,15-16H,8H2,1-2H3.
What are the key properties of N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide?
N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 66397679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).