1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea

C21H26N4O4S — CID 47029987

IUPAC1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea
SMILESCS(=O)(=O)NCC1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)22-15-19-9-5-6-14-25(19)20(26)16-10-12-18(13-11-16)24-21(27)23-17-7-3-2-4-8-17/h2-4,7-8,10-13,19,22H,5-6,9,14-15H2,1H3,(H2,23,24,27)
InChIKeySOBNMUUQFXUNJF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea

1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea (PubChem CID 47029987) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea
PubChem CID47029987
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea
SMILESCS(=O)(=O)NCC1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)22-15-19-9-5-6-14-25(19)20(26)16-10-12-18(13-11-16)24-21(27)23-17-7-3-2-4-8-17/h2-4,7-8,10-13,19,22H,5-6,9,14-15H2,1H3,(H2,23,24,27)
InChIKeySOBNMUUQFXUNJF-UHFFFAOYSA-N
XLogP2.87
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]urea
CID 43073423
N-[[1-[4-(aminomethyl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide;hydrochloride
CID 119288822
N-[[1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062811
N-[[1-[4-(1,3-dithian-2-yl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073333
N-[[1-[4-(trifluoromethylsulfanyl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073371
N,N-diethyl-4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43073485
N-[[1-(3-aminobenzoyl)piperidin-2-yl]methyl]methanesulfonamide
CID 60944716
N-[[1-(3-aminobenzoyl)piperidin-2-yl]methyl]methanesulfonamide;hydrochloride
CID 119722457
3-[1-[4-(phenylcarbamoyl)benzoyl]piperidin-2-yl]propanoic acid
CID 120536874
3-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 43073290
N,N-diethyl-3-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43073522
N-[[(2R)-1-[4-(pyridin-3-ylmethoxy)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 51942938

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea (CID 47029987) is 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea is CS(=O)(=O)NCC1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
The InChIKey is SOBNMUUQFXUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-30(28,29)22-15-19-9-5-6-14-25(19)20(26)16-10-12-18(13-11-16)24-21(27)23-17-7-3-2-4-8-17/h2-4,7-8,10-13,19,22H,5-6,9,14-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea has a molecular weight of 430.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]phenyl]-3-phenylurea is sourced from PubChem (CID 47029987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).