4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine

C28H42N4O4S — CID 67037970

IUPAC4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
SMILESCCCCNC(=O)N(CCCC)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)O)cc3)cc2)CC1
InChIInChI=1S/C28H42N4O4S/c1-3-5-17-29-28(33)32(18-6-4-2)25-15-19-31(20-16-25)22-24-9-13-27(14-10-24)36-26-11-7-23(8-12-26)21-30-37(34)35/h7-14,25,30H,3-6,15-22H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyUTTXADTXRKNOAK-UHFFFAOYSA-N
MW530.74 g/mol
LogP5.28
Rot. Bonds14

About 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine

4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine (PubChem CID 67037970) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
PubChem CID67037970
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC Name4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
SMILESCCCCNC(=O)N(CCCC)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)O)cc3)cc2)CC1
InChIInChI=1S/C28H42N4O4S/c1-3-5-17-29-28(33)32(18-6-4-2)25-15-19-31(20-16-25)22-24-9-13-27(14-10-24)36-26-11-7-23(8-12-26)21-30-37(34)35/h7-14,25,30H,3-6,15-22H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyUTTXADTXRKNOAK-UHFFFAOYSA-N
XLogP5.28
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67038776
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine
CID 67037858
4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 67038519
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619
4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 91400892
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038036

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The IUPAC name of 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine (CID 67037970) is 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The canonical SMILES for 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine is CCCCNC(=O)N(CCCC)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The InChIKey is UTTXADTXRKNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-3-5-17-29-28(33)32(18-6-4-2)25-15-19-31(20-16-25)22-24-9-13-27(14-10-24)36-26-11-7-23(8-12-26)21-30-37(34)35/h7-14,25,30H,3-6,15-22H2,1-2H3,(H,29,33)(H,34,35).
What are the key properties of 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine has a molecular weight of 530.74 g/mol, XLogP of 5.28, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 67037970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).