(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide

C15H22N2O5S2 — CID 99940159

IUPAC(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O5S2/c1-12-3-5-14(6-4-12)24(21,22)17-9-2-8-16-15(18)13-7-10-23(19,20)11-13/h3-6,13,17H,2,7-11H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyYUCZMBVVZJFGFD-ZDUSSCGKSA-N
MW374.48 g/mol
LogP0.21
Rot. Bonds7

About (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 99940159) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID99940159
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O5S2/c1-12-3-5-14(6-4-12)24(21,22)17-9-2-8-16-15(18)13-7-10-23(19,20)11-13/h3-6,13,17H,2,7-11H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyYUCZMBVVZJFGFD-ZDUSSCGKSA-N
XLogP0.21
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672481
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]cyclohex-3-ene-1-carboxamide
CID 134039501
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068
3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
CID 131908004
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
1-N,1-N-dimethyl-4-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1,4-dicarboxamide
CID 55761983
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110617358
N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide (CID 99940159) is (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide is Cc1ccc(S(=O)(=O)NCCCNC(=O)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is YUCZMBVVZJFGFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-12-3-5-14(6-4-12)24(21,22)17-9-2-8-16-15(18)13-7-10-23(19,20)11-13/h3-6,13,17H,2,7-11H2,1H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 99940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).