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

C24H31N3O5S2 — CID 15951200

IUPACN-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H31N3O5S2/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/t21-/m0/s1
InChIKeyYDHWFLPCBARBBK-NRFANRHFSA-N
MW505.66 g/mol
LogP2.62
Rot. Bonds7

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

N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 15951200) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID15951200
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC NameN-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H31N3O5S2/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/t21-/m0/s1
InChIKeyYDHWFLPCBARBBK-NRFANRHFSA-N
XLogP2.62
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.62
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;hydrochloride
CID 67178111
[(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-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965048
N,N-dimethyl-4-[(E)-3-oxo-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86885395
(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 67180122
N,N-diethyl-4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43073485
[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 68547697

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?
The IUPAC name of N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (CID 15951200) is N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is CN(c1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is YDHWFLPCBARBBK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O5S2/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/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?
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 505.66 g/mol, XLogP of 2.62, 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 is sourced from PubChem (CID 15951200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).