N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide

C23H31N4O6PS2 — CID 10769741

IUPACN-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(P(=O)(c2ccc(NS(C)(=O)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H31N4O6PS2/c1-35(30,31)25-17-7-11-19(12-8-17)34(29,20-13-9-18(10-14-20)26-36(2,32)33)22-6-4-16-27(22)23(28)21-5-3-15-24-21/h7-14,21-22,24-26H,3-6,15-16H2,1-2H3/t21-,22?/m0/s1
InChIKeyCKBRMXOKCQMDFK-HMTLIYDFSA-N
MW554.63 g/mol
LogP1.44
Rot. Bonds8

About N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide

N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide (PubChem CID 10769741) has the molecular formula C23H31N4O6PS2 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide
PubChem CID10769741
Molecular FormulaC23H31N4O6PS2
Molecular Weight554.63 g/mol
Exact Mass554.14
IUPAC NameN-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(P(=O)(c2ccc(NS(C)(=O)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H31N4O6PS2/c1-35(30,31)25-17-7-11-19(12-8-17)34(29,20-13-9-18(10-14-20)26-36(2,32)33)22-6-4-16-27(22)23(28)21-5-3-15-24-21/h7-14,21-22,24-26H,3-6,15-16H2,1-2H3/t21-,22?/m0/s1
InChIKeyCKBRMXOKCQMDFK-HMTLIYDFSA-N
XLogP1.44
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[4-(pyrrolidine-2-carbonyl)phenyl]methanesulfonamide
CID 64867866
N-[4-(methanesulfonamido)phenyl]piperidine-2-carboxamide
CID 43709925
[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid
CID 173265133
(2S)-N-[4-fluoro-3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 61178271
N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]methanesulfonamide
CID 103794357
(2S)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)pyrrolidine-2-carboxamide
CID 22689965
N-naphthalen-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140698366
[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93373362
N-(4-phenylphenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 140698374
(2R)-N-[3-chloro-4-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 104900746
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 103840926
(2S)-N-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93376645

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide (CID 10769741) is N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(P(=O)(c2ccc(NS(C)(=O)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide?
The InChIKey is CKBRMXOKCQMDFK-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H31N4O6PS2/c1-35(30,31)25-17-7-11-19(12-8-17)34(29,20-13-9-18(10-14-20)26-36(2,32)33)22-6-4-16-27(22)23(28)21-5-3-15-24-21/h7-14,21-22,24-26H,3-6,15-16H2,1-2H3/t21-,22?/m0/s1.
What are the key properties of N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide?
N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide has a molecular weight of 554.63 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(methanesulfonamido)phenyl]-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]phenyl]methanesulfonamide is sourced from PubChem (CID 10769741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).