2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide

C21H24N2O5S3 — CID 41188393

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S3/c24-21(19-8-1-2-9-20(19)29-17-10-13-30(25,26)15-17)22-16-6-5-7-18(14-16)31(27,28)23-11-3-4-12-23/h1-2,5-9,14,17H,3-4,10-13,15H2,(H,22,24)/t17-/m0/s1
InChIKeyGHEAKAPBSAMOQU-KRWDZBQOSA-N
MW480.63 g/mol
LogP3.00
Rot. Bonds6

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 41188393) has the molecular formula C21H24N2O5S3 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID41188393
Molecular FormulaC21H24N2O5S3
Molecular Weight480.63 g/mol
Exact Mass480.08
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S3/c24-21(19-8-1-2-9-20(19)29-17-10-13-30(25,26)15-17)22-16-6-5-7-18(14-16)31(27,28)23-11-3-4-12-23/h1-2,5-9,14,17H,3-4,10-13,15H2,(H,22,24)/t17-/m0/s1
InChIKeyGHEAKAPBSAMOQU-KRWDZBQOSA-N
XLogP3.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-oxolan-2-yl]methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 40986092
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 55883528
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41103040
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 41188393) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is GHEAKAPBSAMOQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O5S3/c24-21(19-8-1-2-9-20(19)29-17-10-13-30(25,26)15-17)22-16-6-5-7-18(14-16)31(27,28)23-11-3-4-12-23/h1-2,5-9,14,17H,3-4,10-13,15H2,(H,22,24)/t17-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 480.63 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 41188393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).