1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea

C19H27N3O3S — CID 95241425

IUPAC1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1)C1CCCCC1
InChIInChI=1S/C19H27N3O3S/c1-4-13-22(18-11-6-5-7-12-18)19(23)20-15(2)16-9-8-10-17(14-16)21-26(3,24)25/h1,8-10,14-15,18,21H,5-7,11-13H2,2-3H3,(H,20,23)/t15-/m0/s1
InChIKeyVZEMFZIEYRZEKB-HNNXBMFYSA-N
MW377.51 g/mol
LogP3.10
Rot. Bonds6

About 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea

1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea (PubChem CID 95241425) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea
PubChem CID95241425
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1)C1CCCCC1
InChIInChI=1S/C19H27N3O3S/c1-4-13-22(18-11-6-5-7-12-18)19(23)20-15(2)16-9-8-10-17(14-16)21-26(3,24)25/h1,8-10,14-15,18,21H,5-7,11-13H2,2-3H3,(H,20,23)/t15-/m0/s1
InChIKeyVZEMFZIEYRZEKB-HNNXBMFYSA-N
XLogP3.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-3-[1-[3-(methanesulfonamido)phenyl]ethyl]-1-(1-phenylethyl)urea
CID 86876840
N-[1-[3-(methanesulfonamido)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 71939059
3,3-dicyclopropyl-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]propanamide
CID 52516223
1-ethyl-3-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 94196351
1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea
CID 95771613
N-[1-(3-acetamidophenyl)ethyl]cyclohexanecarboxamide
CID 46580283
(2S,3R)-2-ethyl-N-[1-[3-(methanesulfonamido)phenyl]ethyl]oxolane-3-carboxamide
CID 138027732
N-cyclohexyl-3-(methanesulfonamido)-N-methylbenzamide
CID 51274732
(1S,2R,4S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124824450
(1S,2S,4S)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98750484
(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
CID 100733908
N-[3-[1-(ethylamino)ethyl]phenyl]cyclohexanesulfonamide
CID 61064761

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea?
The IUPAC name of 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea (CID 95241425) is 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea is C#CCN(C(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea?
The InChIKey is VZEMFZIEYRZEKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-13-22(18-11-6-5-7-12-18)19(23)20-15(2)16-9-8-10-17(14-16)21-26(3,24)25/h1,8-10,14-15,18,21H,5-7,11-13H2,2-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea?
1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea has a molecular weight of 377.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-prop-2-ynylurea is sourced from PubChem (CID 95241425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).