N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide

C16H22N6O3S — CID 72887421

IUPACN-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H22N6O3S/c1-3-4-13-9-21(10-15(13)18-26(2,24)25)16(23)12-5-7-14(8-6-12)22-11-17-19-20-22/h5-8,11,13,15,18H,3-4,9-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyUIMFHROYRPUGPZ-UKRRQHHQSA-N
MW378.46 g/mol
LogP0.45
Rot. Bonds6

About N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 72887421) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID72887421
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC NameN-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C16H22N6O3S/c1-3-4-13-9-21(10-15(13)18-26(2,24)25)16(23)12-5-7-14(8-6-12)22-11-17-19-20-22/h5-8,11,13,15,18H,3-4,9-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyUIMFHROYRPUGPZ-UKRRQHHQSA-N
XLogP0.45
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70774223
N-[(3S,4R)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133134513
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70718778
N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739288
(1R,8S,9S)-8-propyl-11-[4-(tetrazol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163307666
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120745462
N-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-3-yl]methanesulfonamide
CID 55679023
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113545
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide (CID 72887421) is N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is UIMFHROYRPUGPZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-3-4-13-9-21(10-15(13)18-26(2,24)25)16(23)12-5-7-14(8-6-12)22-11-17-19-20-22/h5-8,11,13,15,18H,3-4,9-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 378.46 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 72887421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).