2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C18H25ClN2O4S — CID 18127231

IUPAC2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCCOCC1CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H25ClN2O4S/c19-17-7-6-15(26(23,24)21-9-1-2-10-21)12-16(17)18(22)20-8-3-11-25-13-14-4-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,20,22)
InChIKeyGDDHPMVGSJSHEP-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.67
Rot. Bonds9

About 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 18127231) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID18127231
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCCOCC1CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H25ClN2O4S/c19-17-7-6-15(26(23,24)21-9-1-2-10-21)12-16(17)18(22)20-8-3-11-25-13-14-4-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,20,22)
InChIKeyGDDHPMVGSJSHEP-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-(3-ethoxypropyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969395
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
2-chloro-N-[2-(4-chlorophenoxy)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30502848
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781
2-chloro-N-(2-cyclopentylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 32542151
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 18127231) is 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCCOCC1CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is GDDHPMVGSJSHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4S/c19-17-7-6-15(26(23,24)21-9-1-2-10-21)12-16(17)18(22)20-8-3-11-25-13-14-4-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,20,22).
What are the key properties of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 400.93 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 18127231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).