2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide

C22H31ClN2O3S — CID 55593828

IUPAC2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC1CCC(N(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C2CC2)CC1
InChIInChI=1S/C22H31ClN2O3S/c1-2-16-5-7-17(8-6-16)25(18-9-10-18)22(26)20-15-19(11-12-21(20)23)29(27,28)24-13-3-4-14-24/h11-12,15-18H,2-10,13-14H2,1H3
InChIKeyYYKIMUDPLIPVHO-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.70
Rot. Bonds6

About 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55593828) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55593828
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC1CCC(N(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C2CC2)CC1
InChIInChI=1S/C22H31ClN2O3S/c1-2-16-5-7-17(8-6-16)25(18-9-10-18)22(26)20-15-19(11-12-21(20)23)29(27,28)24-13-3-4-14-24/h11-12,15-18H,2-10,13-14H2,1H3
InChIKeyYYKIMUDPLIPVHO-UHFFFAOYSA-N
XLogP4.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-ethyl-N-(2-hydroxyethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 78855508
2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
CID 86939438
2-chloro-N,N-diethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969320
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504
4-chloro-3-[cyclopentyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65372864
2-chloro-N-cyclopentyl-N-ethyl-5-methylsulfonylbenzamide
CID 134060819
5-(azepan-1-ylsulfonyl)-2-chloro-N-cyclopentylbenzamide
CID 46387464
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-[cyclopropyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]acetic acid
CID 119194905
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 18127231
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387400

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55593828) is 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide is CCC1CCC(N(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C2CC2)CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YYKIMUDPLIPVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-2-16-5-7-17(8-6-16)25(18-9-10-18)22(26)20-15-19(11-12-21(20)23)29(27,28)24-13-3-4-14-24/h11-12,15-18H,2-10,13-14H2,1H3.
What are the key properties of 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 439.02 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-(4-ethylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55593828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).