N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride

C24H32ClN3O5S2 — CID 67178111

IUPACN-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCN(c1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C24H31N3O5S2.ClH/c1-25(34(31,32)23-13-11-22(12-14-23)33(2,29)30)20-9-7-19(8-10-20)24(28)27-17-5-6-21(27)18-26-15-3-4-16-26;/h7-14,21H,3-6,15-18H2,1-2H3;1H/t21-;/m0./s1
InChIKeyHBVBNTTYNSEWIC-BOXHHOBZSA-N
MW542.12 g/mol
LogP3.04
Rot. Bonds7

About N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride

N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride (PubChem CID 67178111) has the molecular formula C24H32ClN3O5S2 and a molecular weight of 542.12 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
PubChem CID67178111
Molecular FormulaC24H32ClN3O5S2
Molecular Weight542.12 g/mol
Exact Mass541.15
IUPAC NameN-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCN(c1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C24H31N3O5S2.ClH/c1-25(34(31,32)23-13-11-22(12-14-23)33(2,29)30)20-9-7-19(8-10-20)24(28)27-17-5-6-21(27)18-26-15-3-4-16-26;/h7-14,21H,3-6,15-18H2,1-2H3;1H/t21-;/m0./s1
InChIKeyHBVBNTTYNSEWIC-BOXHHOBZSA-N
XLogP3.04
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.12
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 15951200
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 67180122
N-[5-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-2-pyridinyl]methanesulfonamide;dihydrochloride
CID 67373908
(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965048
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119631027
N-[4-(3-aminopiperidine-1-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119380856

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride (CID 67178111) is N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride is CN(c1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is HBVBNTTYNSEWIC-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H31N3O5S2.ClH/c1-25(34(31,32)23-13-11-22(12-14-23)33(2,29)30)20-9-7-19(8-10-20)24(28)27-17-5-6-21(27)18-26-15-3-4-16-26;/h7-14,21H,3-6,15-18H2,1-2H3;1H/t21-;/m0./s1.
What are the key properties of N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride?
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 542.12 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67178111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).