N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

C14H21N3O3S — CID 119485949

IUPACN-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESNCC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H21N3O3S/c15-10-12-7-9-17(11-12)14(18)6-8-16-21(19,20)13-4-2-1-3-5-13/h1-5,12,16H,6-11,15H2
InChIKeyFNEJCTXCQOJWBJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.16
Rot. Bonds6

About N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 119485949) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID119485949
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESNCC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H21N3O3S/c15-10-12-7-9-17(11-12)14(18)6-8-16-21(19,20)13-4-2-1-3-5-13/h1-5,12,16H,6-11,15H2
InChIKeyFNEJCTXCQOJWBJ-UHFFFAOYSA-N
XLogP0.16
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 2537450
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119647023
N-(2-aminoethyl)-1-[3-(benzenesulfonamido)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481380
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119486455
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 119412199
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]naphthalene-2-sulfonamide
CID 119380130
2-[1-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]acetic acid
CID 119178388
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119487124
N-[3-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 46412219
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 119484362

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 119485949) is N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is NCC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is FNEJCTXCQOJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c15-10-12-7-9-17(11-12)14(18)6-8-16-21(19,20)13-4-2-1-3-5-13/h1-5,12,16H,6-11,15H2.
What are the key properties of N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 119485949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).