N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide

C14H22ClN3O2S — CID 79537742

IUPACN-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide
SMILESCC(CC1CCCN1)Nc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-10(8-11-4-3-7-16-11)17-14-9-12(5-6-13(14)15)18-21(2,19)20/h5-6,9-11,16-18H,3-4,7-8H2,1-2H3
InChIKeyVNHJEDAHLVMFTJ-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.65
Rot. Bonds6

About N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide

N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide (PubChem CID 79537742) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide
PubChem CID79537742
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC NameN-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide
SMILESCC(CC1CCCN1)Nc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-10(8-11-4-3-7-16-11)17-14-9-12(5-6-13(14)15)18-21(2,19)20/h5-6,9-11,16-18H,3-4,7-8H2,1-2H3
InChIKeyVNHJEDAHLVMFTJ-UHFFFAOYSA-N
XLogP2.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107527335
N-[4-chloro-3-(pentan-2-ylamino)phenyl]methanesulfonamide
CID 43708281
2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 79541140
4-propan-2-yl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541004
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
N-[2-chloro-5-(methanesulfonamido)phenyl]propane-2-sulfonamide
CID 62999677
4-methyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)benzenesulfonamide
CID 79541051
N-[1-(azepan-2-yl)propan-2-yl]-4-chloroaniline
CID 79553516
N-[4-chloro-3-(cyclopentylamino)phenyl]methanesulfonamide
CID 43708204
(3S)-N-[2-chloro-5-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 81118445
4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
2-methyl-N-[4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]propanamide
CID 79537703

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide (CID 79537742) is N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide is CC(CC1CCCN1)Nc1cc(NS(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide?
The InChIKey is VNHJEDAHLVMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10(8-11-4-3-7-16-11)17-14-9-12(5-6-13(14)15)18-21(2,19)20/h5-6,9-11,16-18H,3-4,7-8H2,1-2H3.
What are the key properties of N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide?
N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 79537742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).