1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea

C16H22N2O4S — CID 95626213

IUPAC1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea
SMILESO=C(NCC1CC1)Nc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1
InChIInChI=1S/C16H22N2O4S/c19-16(17-9-12-1-2-12)18-14-3-5-15(6-4-14)23(20,21)11-13-7-8-22-10-13/h3-6,12-13H,1-2,7-11H2,(H2,17,18,19)/t13-/m0/s1
InChIKeyFDVBHKFGZPYJFV-ZDUSSCGKSA-N
MW338.43 g/mol
LogP2.03
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea

1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea (PubChem CID 95626213) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea
PubChem CID95626213
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea
SMILESO=C(NCC1CC1)Nc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1
InChIInChI=1S/C16H22N2O4S/c19-16(17-9-12-1-2-12)18-14-3-5-15(6-4-14)23(20,21)11-13-7-8-22-10-13/h3-6,12-13H,1-2,7-11H2,(H2,17,18,19)/t13-/m0/s1
InChIKeyFDVBHKFGZPYJFV-ZDUSSCGKSA-N
XLogP2.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[4-(oxolan-3-ylmethylsulfonyl)phenyl]urea
CID 156824580
1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea
CID 95626215
1-[4-(4-methoxyphenoxy)phenyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 125156664
N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]acetamide
CID 117032057
1-[3-[(3R)-oxolan-3-yl]propyl]-3-(4-sulfamoylphenyl)urea
CID 125179663
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)urea
CID 67194486
2-(1-methylpyrazol-3-yl)-N-[4-(oxolan-3-ylmethylsulfonyl)phenyl]acetamide
CID 167855535
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499
2-methoxy-4-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107209471
3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 55118965

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea (CID 95626213) is 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea is O=C(NCC1CC1)Nc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
The InChIKey is FDVBHKFGZPYJFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-16(17-9-12-1-2-12)18-14-3-5-15(6-4-14)23(20,21)11-13-7-8-22-10-13/h3-6,12-13H,1-2,7-11H2,(H2,17,18,19)/t13-/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea has a molecular weight of 338.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea is sourced from PubChem (CID 95626213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).