1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea

C32H35N5O6S2 — CID 66814644

IUPAC1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cccc(S(C)(=O)=O)c4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C32H35N5O6S2/c1-44(39,40)30-10-6-7-26(21-30)34-32(38)37(27-8-4-3-5-9-27)28-17-19-36(20-18-28)23-24-11-16-31(33-22-24)43-29-14-12-25(13-15-29)35-45(2,41)42/h3-16,21-22,28,35H,17-20,23H2,1-2H3,(H,34,38)
InChIKeySKDVHQONKACGCX-UHFFFAOYSA-N
MW649.80 g/mol
LogP5.35
Rot. Bonds10

About 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea (PubChem CID 66814644) has the molecular formula C32H35N5O6S2 and a molecular weight of 649.80 g/mol. Its IUPAC name is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
PubChem CID66814644
Molecular FormulaC32H35N5O6S2
Molecular Weight649.80 g/mol
Exact Mass649.20
IUPAC Name1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cccc(S(C)(=O)=O)c4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C32H35N5O6S2/c1-44(39,40)30-10-6-7-26(21-30)34-32(38)37(27-8-4-3-5-9-27)28-17-19-36(20-18-28)23-24-11-16-31(33-22-24)43-29-14-12-25(13-15-29)35-45(2,41)42/h3-16,21-22,28,35H,17-20,23H2,1-2H3,(H,34,38)
InChIKeySKDVHQONKACGCX-UHFFFAOYSA-N
XLogP5.35
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea?
The IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea (CID 66814644) is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea?
The canonical SMILES for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cccc(S(C)(=O)=O)c4)c4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea?
The InChIKey is SKDVHQONKACGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S2/c1-44(39,40)30-10-6-7-26(21-30)34-32(38)37(27-8-4-3-5-9-27)28-17-19-36(20-18-28)23-24-11-16-31(33-22-24)43-29-14-12-25(13-15-29)35-45(2,41)42/h3-16,21-22,28,35H,17-20,23H2,1-2H3,(H,34,38).
What are the key properties of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea?
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea has a molecular weight of 649.80 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea is sourced from PubChem (CID 66814644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).