N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide

C19H27N5O4S — CID 97043853

IUPACN-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
SMILESO=C(CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC[C@H]1CCCO1
InChIInChI=1S/C19H27N5O4S/c25-19(20-14-15-5-4-12-28-15)6-3-11-24-18-8-7-16(13-17(18)21-22-24)29(26,27)23-9-1-2-10-23/h7-8,13,15H,1-6,9-12,14H2,(H,20,25)/t15-/m1/s1
InChIKeyYVBHEHYNIMRTJM-OAHLLOKOSA-N
MW421.52 g/mol
LogP1.29
Rot. Bonds8

About N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide

N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide (PubChem CID 97043853) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
PubChem CID97043853
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
SMILESO=C(CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC[C@H]1CCCO1
InChIInChI=1S/C19H27N5O4S/c25-19(20-14-15-5-4-12-28-15)6-3-11-24-18-8-7-16(13-17(18)21-22-24)29(26,27)23-9-1-2-10-23/h7-8,13,15H,1-6,9-12,14H2,(H,20,25)/t15-/m1/s1
InChIKeyYVBHEHYNIMRTJM-OAHLLOKOSA-N
XLogP1.29
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 97043859
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53028639
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
N-(oxolan-2-ylmethyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 126457292
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide (CID 97043853) is N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide is O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC[C@H]1CCCO1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The InChIKey is YVBHEHYNIMRTJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5O4S/c25-19(20-14-15-5-4-12-28-15)6-3-11-24-18-8-7-16(13-17(18)21-22-24)29(26,27)23-9-1-2-10-23/h7-8,13,15H,1-6,9-12,14H2,(H,20,25)/t15-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide has a molecular weight of 421.52 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide is sourced from PubChem (CID 97043853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).