2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C22H27BrN2O4S — CID 55724190

IUPAC2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)Oc1cccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)c1
InChIInChI=1S/C22H27BrN2O4S/c1-15(2)29-18-8-6-7-17(13-18)16(3)24-22(26)20-14-19(9-10-21(20)23)30(27,28)25-11-4-5-12-25/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,24,26)
InChIKeyBBZMKISIEJFLQU-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.51
Rot. Bonds7

About 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55724190) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55724190
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)Oc1cccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)c1
InChIInChI=1S/C22H27BrN2O4S/c1-15(2)29-18-8-6-7-17(13-18)16(3)24-22(26)20-14-19(9-10-21(20)23)30(27,28)25-11-4-5-12-25/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,24,26)
InChIKeyBBZMKISIEJFLQU-UHFFFAOYSA-N
XLogP4.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069
2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43008075
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
2-bromo-4-fluoro-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 51727732
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
CID 53282284

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55724190) is 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CC(C)Oc1cccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)c1.
What is the InChIKey of 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BBZMKISIEJFLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-15(2)29-18-8-6-7-17(13-18)16(3)24-22(26)20-14-19(9-10-21(20)23)30(27,28)25-11-4-5-12-25/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,24,26).
What are the key properties of 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 495.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55724190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).