2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide

C19H27ClN2O5S2 — CID 4968581

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O5S2/c1-2-9-22(15-8-12-28(24,25)14-15)19(23)17-13-16(6-7-18(17)20)29(26,27)21-10-4-3-5-11-21/h6-7,13,15H,2-5,8-12,14H2,1H3
InChIKeyPTLDWJJSDOASAV-UHFFFAOYSA-N
MW463.02 g/mol
LogP2.55
Rot. Bonds6

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide (PubChem CID 4968581) has the molecular formula C19H27ClN2O5S2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide
PubChem CID4968581
Molecular FormulaC19H27ClN2O5S2
Molecular Weight463.02 g/mol
Exact Mass462.10
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O5S2/c1-2-9-22(15-8-12-28(24,25)14-15)19(23)17-13-16(6-7-18(17)20)29(26,27)21-10-4-3-5-11-21/h6-7,13,15H,2-5,8-12,14H2,1H3
InChIKeyPTLDWJJSDOASAV-UHFFFAOYSA-N
XLogP2.55
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
CID 2474213
(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 4091740
N-benzyl-4-chloro-N-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 9117697
N-(1,1-dioxidotetrahydro-3-thienyl)-N-isobutyl-3-(piperidin-1-ylsulfonyl)benzamide
CID 16032039
Benzamide, 2-chloro-5-[(diethylamino)sulfonyl]-N-[1-(phenylmethyl)-4-piperidinyl]-, hydrochloride (1:1)
CID 16238000
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-4-[(4-methylpiperidin-1-yl)sulfonyl]benzamide
CID 16268994
2-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylsulfonylbenzamide
CID 16288818
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-3-(piperidine-1-sulfonyl)benzamide
CID 18573640
2-chloro-N-[(2,4-dichlorophenyl)methyl]-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 24856276
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 24979541
N-benzhydryl-2-chloro-5-(4-ethylpiperazino)sulfonyl-N-methyl-benzamide
CID 24979592
N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 25161492

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide (CID 4968581) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide is CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide?
The InChIKey is PTLDWJJSDOASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5S2/c1-2-9-22(15-8-12-28(24,25)14-15)19(23)17-13-16(6-7-18(17)20)29(26,27)21-10-4-3-5-11-21/h6-7,13,15H,2-5,8-12,14H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide has a molecular weight of 463.02 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide is sourced from PubChem (CID 4968581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).