3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea

C27H40N4O4S — CID 67037854

IUPAC3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C27H40N4O4S/c1-6-17-31(26(32)28-27(2,3)4)23-15-18-30(19-16-23)20-21-7-11-24(12-8-21)35-25-13-9-22(10-14-25)29-36(5,33)34/h7-14,23,29H,6,15-20H2,1-5H3,(H,28,32)
InChIKeySZNXVVUBKYBTLJ-UHFFFAOYSA-N
MW516.71 g/mol
LogP5.03
Rot. Bonds9

About 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea

3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea (PubChem CID 67037854) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
PubChem CID67037854
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
SMILESCCCN(C(=O)NC(C)(C)C)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C27H40N4O4S/c1-6-17-31(26(32)28-27(2,3)4)23-15-18-30(19-16-23)20-21-7-11-24(12-8-21)35-25-13-9-22(10-14-25)29-36(5,33)34/h7-14,23,29H,6,15-20H2,1-5H3,(H,28,32)
InChIKeySZNXVVUBKYBTLJ-UHFFFAOYSA-N
XLogP5.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea with MolForge

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Related Compounds

1-butyl-3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1,3-diethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037814
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea;dihydrochloride
CID 67037912
1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038036
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
N-tert-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676975

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea?
The IUPAC name of 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea (CID 67037854) is 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea.
What is the SMILES notation for 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea?
The canonical SMILES for 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea is CCCN(C(=O)NC(C)(C)C)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea?
The InChIKey is SZNXVVUBKYBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-6-17-31(26(32)28-27(2,3)4)23-15-18-30(19-16-23)20-21-7-11-24(12-8-21)35-25-13-9-22(10-14-25)29-36(5,33)34/h7-14,23,29H,6,15-20H2,1-5H3,(H,28,32).
What are the key properties of 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea?
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea has a molecular weight of 516.71 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea is sourced from PubChem (CID 67037854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).