2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid

C17H25N3O4S — CID 74238345

IUPAC2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N3O4S/c21-17(22)16-7-2-1-6-15(16)14-18-8-5-11-20(13-12-18)25(23,24)19-9-3-4-10-19/h1-2,6-7H,3-5,8-14H2,(H,21,22)
InChIKeyUOPDEMNMWKBZMX-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.23
Rot. Bonds5

About 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid

2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid (PubChem CID 74238345) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
PubChem CID74238345
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N3O4S/c21-17(22)16-7-2-1-6-15(16)14-18-8-5-11-20(13-12-18)25(23,24)19-9-3-4-10-19/h1-2,6-7H,3-5,8-14H2,(H,21,22)
InChIKeyUOPDEMNMWKBZMX-UHFFFAOYSA-N
XLogP1.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
[2-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24725290
1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 131941541
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
CID 131887032
CID 131887032
[2-(azetidin-1-ylmethyl)phenyl]-cyclohexylmethanone
CID 24725341
3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
CID 141137870
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid (CID 74238345) is 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid is O=C(O)c1ccccc1CN1CCCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid?
The InChIKey is UOPDEMNMWKBZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c21-17(22)16-7-2-1-6-15(16)14-18-8-5-11-20(13-12-18)25(23,24)19-9-3-4-10-19/h1-2,6-7H,3-5,8-14H2,(H,21,22).
What are the key properties of 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid?
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid has a molecular weight of 367.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 74238345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).